Sclerotiorin
PubChem CID: 6436015
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| Compound Synonyms | Sclerotiorin, 549-23-5, (S-(R*,R*-(E,E)))-Sclerotiorin, BA54VZ8Z50, (+)-SCLEROTIORIN, [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate, UNII-BA54VZ8Z50, (R-(R*,S*-(E,E)))-7-(Acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-6H-2-benzopyrane-6,8(7H)-dione, (7R)-7-(ACETYLOXY)-5-CHLORO-3-((1E,3E,5S)-3,5-DIMETHYL-1,3-HEPTADIEN-1-YL)-7-METHYL-6H-2-BENZOPYRAN-6,8(7H)-DIONE, (R)-5-chloro-3-((S,1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate, 6H-2-BENZOPYRAN-6,8(7H)-DIONE, 7-(ACETYLOXY)-5-CHLORO-3-((1E,3E,5S)-3,5-DIMETHYL-1,3-HEPTADIEN-1-YL)-7-METHYL-, (7R)-, 6H-2-Benzopyrane-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-, (R-(R*,S*-(E,E)))-, 7-(Acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6H-2-benzopyran-6,8(7H)-dione, ((7R)-5-chloro-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisochromen-7-yl) acetate, 7-(Acetyloxy)-5-chloro-3-((1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione, MLS000563069, CHEMBL1095515, SCHEMBL17241989, CHEBI:186034, DTXSID101043739, HMS2267F03, EX-A10617, HB4080, AKOS030213219, SMR001215839, HY-116866, CS-0066712, Q15424763, [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-isochromen-7-yl] acetate, 6H-2-Benzopyran-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-7-methyl-, (7R) |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O75164, Q92830, P11473, O95149, O89049, P83916, P39748, Q9UNA4, Q9Y253, P49798, Q9UBT6, P07900, Q8IL32, P07378, O75496, Q99700, Q14191, Q13526, Q77YF9, O42275, P81908, Q9NUW8, P37840, Q8WZA2, O94782, Q03431, P53350, O95398 |
| Iupac Name | [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate |
| Prediction Hob | 1.0 |
| Target Id | NPT918 |
| Xlogp | 4.8 |
| Molecular Formula | C21H23ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWJLTKXURNHVHE-UPWXJBBJSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.589 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.422 |
| Compound Name | Sclerotiorin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.123 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.123 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.8661506 |
| Inchi | InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all